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CAS No. : | 98232-51-0 | MDL No. : | MFCD19285566 |
Formula : | C11H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JZQSNXSAQQFZFS-UHFFFAOYSA-N |
M.W : | 192.21 | Pubchem ID : | 12236545 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.31 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 2.63 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.35 |
Solubility : | 0.851 mg/ml ; 0.00443 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.67 mg/ml ; 0.00868 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.27 |
Solubility : | 0.104 mg/ml ; 0.000542 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With PPA In chlorobenzene at 80℃; for 15 h; | The solution of PPA in chlor-benzene was added Compound Int-19d (22 g, 0.1 mol) at 80 °C and the mixture was allowed to stir at 80 °C for about 15 hours. The solution was removed and the residue was dissolved in ethyl acetate and washed with NaOH (IN, aqueous) followed by brine. The organic layer was dried over Na2S04, filtered and concentrated in vacuo to provide Compound Int-19e (14 g, 73 percent). 1H NMR (CDC13) 6: 7.74 (d, J= 8 Hz, 1 H), 6.63 (d, J= 8 Hz, 1 H), 6.53 (s, 1 H), 4.21 (t, J= 12 Hz, 2 H), 3.80 (s, 3 H), 2.84 (t, J - 16 Hz, 2 H), 2.18 - 2.15 (m, 2H). |
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